Electrical control over the Fe(II) spin crossover in a single molecule: Theory and experiment

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 24, 2011, Pages

  Meded, V ^a   Bagrets, A ^a   Fink, K ^a   Chandrasekar, R ^a   Ruben, M ^a,b   Evers, F ^a   Bernand Mantel, A ^c   Seldenthuis, J S ^c   Beukman, A ^c   Van Der Zant, H S J ^c  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79961217041     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.245415     Document Type: Article

References (76)

1. J. Park, A. N. Pasupathy, J. I. Goldsmith, C. Chang, Y. Yaish, J. R. Petta, M. Rinkoski, J. P. Sethna, H. D. Abruña, P. L. McEuen, and D. C. Ralph, Nature (London) NATUAS 0028-0836 10.1038/nature00791 417, 722 (2002). (Pubitemid 34649374)
2. S. Kubatkin, A. Danilov, M. Hjort, H. Cornil, J.-L. Brédas, N. Stuhr-Hansen, P. Hedegård, and T. Bjørnholm, Nature (London) NATUAS 0028-0836 10.1038/nature02010 425, 698 (2003). (Pubitemid 37321322)
3. A. R. Champagne, A. N. Pasupathy, and D. C. Ralph, Nano Lett. NALEFD 1530-6984 10.1021/nl0480619 5, 305 (2005). (Pubitemid 40308290)
4. Z. K. Keane, J. W. Ciszek, J. M. Tour, and D. Natelson, Nano Lett. 1530-6984 10.1021/nl061117+ 6, 1518 (2006). (Pubitemid 44195340)
5. E. A. Osorio, K. O'Neill, N. Stuhr-Hansen, O. F. Bjørnholm, and H. S. J. van der Zant, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.200601876 19, 281 (2007). (Pubitemid 46178046)
6. N. J. Tao, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.4066 76, 4066 (1996).
7. W. Haiss, T. Albrecht, H. van Zalinge, S. J. Higgins, D. Bethell, H. Höbenreich, D. J. Schiffrin, R. J. Nichols, A. M. Kuznetsov, J. Zhang, Q. Chi, and J. Ulstrup, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp068692m 111, 6703 (2007). (Pubitemid 47152549)
8. Zh. Li, I. Pobelov, B. Han, Th. Wandlowski, A. Błaszczyk, and M. Mayor, Nanotechnology NNOTER 0957-4484 10.1088/0957-4484/18/4/044018 18, 044018 (2007). (Pubitemid 46212089)
9. Y. S. Park, A. C. Whalley, M. Kamenetska, M. L. Steigerwald, M. S. Hybertsen, C. Nuckolls, and L. Venkataraman, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0773857 129, 15768 (2007).
10. N. Néel, J. Kröger, L. Limot, T. Frederiksen, M. Brandbyge, and R. Berndt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.065502 98, 065502 (2007). (Pubitemid 46226907)
11. G. Schulze, K. J. Franke, A. Gagliardi, G. Romano, C. S. Lin, A. L. Rosa, T. A. Niehaus, T. Frauenheim, A. Di Carlo, A. Pecchia, and J. I. Pascual, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136801 100, 136801 (2008). (Pubitemid 351490861)
12. S. Wu, R. Huber, M. T. Gonzalez, S. Grunder, M. Mayor, C. Schönenberger, and M. Calame, Nat. Nanotechnol. PRLTAO 1748-3387 10.1038/nnano.2008.237 3, 569 (2008).
13. M. Ruben, A. Landa, E. Lörtscher, H. Riel, M. Mayor, H. Görls, H. Weber, A. Arnold, and F. Evers, Small PRLTAO 1613-6810 10.1002/smll.200800390 4, 2229 (2008).
14. C. Li, I. Pobelov, Th. Wandlowski, A. Bagrets, A. Arnold, and F. Evers, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0762386 130, 318 (2008).
15. For a recent (partial) experimental overview see: D. R. Ward, G. D. Scott, Z. K. Keane, N. J. Halas, and D. Natelson, J. Phys. Condens. Matter 0953-8984 10.1088/0953-8984/20/37/374118 20, 374118 (2008).
16. R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/nature01103 419, 906 (2002). (Pubitemid 35339620)
17. H. B. Heersche, Z. de Groot, J. A. Folk, H. S. J. van der Zant, C. Romeike, M. R. Wegewijs, L. Zobbi, D. Barreca, E. Tondello, and A. Cornia, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.206801 96, 206801 (2006). (Pubitemid 43788070)
18. S. Barraza-Lopez, K. Park, V. Garcia-Suarez, and J. Ferrer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.246801 102, 246801 (2009).
19. J. E. Grose, E. S. Tam, C. Timm, M. Scheloske, B. Ulgut, J. J. Parks, H. D. Abruna, W. Harneit, and D. C. Ralph, Nat. Mater. 1476-1122 10.1038/nmat2300 7, 884 (2008).
20. M.-H. Jo, J. E. Grose, K. Baheti, M. M. Deshmukh, and J. J. Sokol, E. M. Rumberger, D. N. Hendrickson, J. R. Long, and H. Park, D. C. Ralph, Nano Lett. NALEFD 1530-6984 10.1021/nl061212i 6, 2014 (2006). (Pubitemid 44555247)
21. P. Gütlich, A. Hauser, and H. Spiering, Angew. Chem. Int. Ed. ACIEAY 0570-0833 10.1002/anie.199420241 33, 2024 (1994).
22. P. Gütlich, Y. Garcia, and H. A. Goodwin, Chem. Soc. Rev. ACIEAY 0306-0012 10.1039/b003504l 29, 419 (2000).
23. R. F. Klie, J. C. Zheng, Y. Zhu, M. Varela, J. Wu, and C. Leighton, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.047203 99, 047203 (2007). (Pubitemid 47173174)
24. S. Decurtins, P. Gütlich, C. P. Köhler, H. Spiering, and A. Hauser, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(84)80403-0 105, 1 (1984).
25. D. Collison, C. Garner, C. M. McGrath, J. F. W. Mosselmans, M. D. Roper, J. M. W. Seddon, E. Sinn, and N. A. Young, J. Chem. Soc. Dalton Trans. CHPLBC 1472-7773 10.1039/a703728g 1997, 4371 (1997).
26. M. Cavallini, I. Bergenti, S. Milita, G. Ruani, I. Salitros, Z.-R. Qu, R. Chandrasekhar, and M. Ruben, Angew. Chem. Int. Ed. CHPLBC 1433-7851 10.1002/anie.200802085 47, 8596 (2008).
27. C. Rajadurai, O. Fuhr, R. Kruk, M. Ghafari, and M. Ruben, Chem. Commun. CHPLBC 1359-7345 10.1039/b702468a 2007, 2636 (2007). (Pubitemid 46961637)
28. C. Rajadurai, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic0612350 45, 10019 (2006).
29. J. J. Parks, Science SCIEAS 0036-8075 10.1126/science.1186874 328, 1370 (2010).
30. A. Kogan, G. Granger, M. A. Kastner, D. Goldhaber-Gordon, and H. Shtrikman, Phys. Rev. B 1098-0121 10.1103/PhysRevB.67.113309 67, 113309 (2003);
31. Hauptmann, Nat. Phys. 1745-2473 10.1038/nphys931 4, 373 (2008).
32. N. Roch, Nature (London) NATUAS 0028-0836 10.1038/nature06930 453, 633 (2008); (Pubitemid 351769299)
33. N. Roch, S. Florens, T. A. Costi, W. Wernsdorfer, and F. Balestro, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.197202 103, 197202 (2009).
34. C. Li, I. Pobelov, T. Wandlowski, A. Bagrets, and F. Evers, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0762386 130, 318 (2008).
35. A. Bagrets, A. Arnold, and F. Evers, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja800459k 130, 9013 (2008). (Pubitemid 352000839)
36. C. Li, A. Mishchenko, Z. Li, I. Pobelov, T. Wandlowski, F. Würthner, A. Bagrets, and F. Evers, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/37/374122 20, 374122 (2008).
37. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(89)85118-8 162, 165 (1989).
38. J. P. Perdew, Phys. Rev. B CHPLBC 1098-0121 10.1103/PhysRevB.33.8822 33, 8822 (1986).
39. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003);
40. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1626543 119, 12129 (2003).
41. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
42. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463096 97, 2571 (1992).
43. F. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050244 97, 119 (1997). (Pubitemid 127136391)
44. The origin for the functional dependence of the HS-LS energy difference is the large influence of dynamic correlation on the energy gap. On the one hand, dynamic correlation of electron pairs is larger than the dynamic correlation of unpaired electrons. In LS there are three doubly occupied 3 d orbitals while there is only one doubly occupied but four singly occupied 3 d orbitals in HS. Furthermore, dynamic correlation decreases with increasing distance and the Fe-ligand distance is increased by 10% in the HS state.
45. A. Bernard-Mantel, J. S. Seldenthuis, A. Beukman, H. S. J. van der Zant, V. Meded, R. Chandrasekhar, K. Fink, M. Ruben, and F. Evers, e-print arXiv: 1004.4556v1.
46. U. Meier and V. Staemmler, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00532127 76, 95 (1989).
47. J. Wasilewski, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560360406 36, 503 (1989).
48. R. Fink and V. Staemmler, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01113534 87, 129 (1993).
49. N. Suaud, M.-L. Bonnet, C. Boilleau, P. Labguerie, and N. Guihry, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja805626s 131, 715 (2009).
50. M. Kepenekian, V. Robert, B. Le Guennic, and C. De Graaf, J. Comput. Chem. 30, 2327 (2009).
51. K. Fink, C. Wang, and V. Staemmler, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic990280n 38, 3847 (1999).
52. F. Neese, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1829047 122, 034107 (2005). (Pubitemid 41047650)
53. Yu. Ralchenko, A. E. Kramida, J. Reader, and NIST ASD Team (2011), NIST Atomic Spectra Database (ver. 4.1.0) [http://physics.nist.gov/asd3] National Institute of Standards and Technology, Gaithersburg, MD
54. See also: J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, Suppl. 2, 1664 (1985).
55. S. Koseki, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp983453n 102, 10430 (1998).
56. J. Paaske, A. Rosch, P. Wölfle, N. Mason, C. M. Marcus, and J. Nygard, Nat. Phys. JACSAT 1745-2473 10.1038/nphys340 2, 460 (2006). (Pubitemid 44022561)
57. K. O'Neill, E. A. Osorio, and H. S. J. van der Zant, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2716989 90, 133109 (2007). (Pubitemid 46516907)
58. E. A. Osorio, T. Bjørnholm, J.-M. Lehn, M. Ruben, and H. S. J. van der Zant, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/37/ 374121 20, 374121 (2008).
59. D. Goldhaber-Gordon, J. Göres, M. A. Kastner, H. Shtrikman, D. Mahalu, and U. Meirav, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81. 5225 81, 5225 (1998).
60. N. Roch, S. Florens, T. A. Costi, W. Wernsdorfer, and F. Balestro, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.197202 103, 197202 (2009).
61. A. Eliasen, J. Paaske, K. Flensberg, S. Smerat, M. Leijnse, M. R. Wegewijs, H. I. Jorgensen, M. Monthioux, and J. Nygard, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.81.155431 81, 155431 (2010).
62. H. Jeong, A. M. Chang, and M. R. Melloch, Science SCIEAS 0036-8075 10.1126/science.1063182 293, 2221 (2001). (Pubitemid 32900224)
63. N. J. Craig, J. M. Taylor, E. A. Lester, C. M. Marcus, M. P. Hanson, and A. C. Gossard, Science SCIEAS 0036-8075 10.1126/science.1095452 304, 565 (2004). (Pubitemid 38541910)
64. R. Aguado and D. C. Langreth, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.1946 85, 1946 (2000).
65. M. G. Vavilov and L. I. Glazman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.086805 94, 086805 (2005). (Pubitemid 40629923)
66. Ch. Stroh, Ph. Turek, P. Rabu, and R. Ziessel, Inorg. Chem. 0020-1669 10.1021/ic001473+ 40, 5334 (2001). (Pubitemid 32951811)
67. E. A. Osorio, Nano Lett. NALEFD 1530-6984 10.1021/nl9029785 10, 105 (2010).
68. L. Bogani and W. Wernsdorfer, Nat. Mater. 1476-1122 10.1038/nmat2133 7, 179 (2008). (Pubitemid 351311291)
69. J. Elhaïk, D. J. Evans, C. A. Kilner, and M. A. Halcrow, Dalton Trans. 10.1039/b502175h 2005, 1693 (2005). (Pubitemid 40680224)
70. J. M. Holland, C. A. Kilner, M. Thornton-Pett, M. A. Halcrow, J. A. McAllister, and Zh. Lu, Chem. Commun. NALEFD 1359-7345 10.1039/b100995h 2001, 577 (2001).
71. H. Oshio, H. Spiering, V. Ksenofontov, F. Renz, and P. Gütlich, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic000714a 40, 1143 (2001). (Pubitemid 32884156)
72. J. M. Holland, J. A. McAllister, C. A. Kilner, M. Thornton-Pett, A. J. Bridgeman, and M. A. Halcrow, J. Chem. Soc. Dalton Trans. INOCAJ 1472-7773 10.1039/b108468m 2002, 548 (2002).
73. P. S. Braterman, J. I. Song, and R. D. Peacock, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic00030a006 31, 555 (1992).
74. D. L. Jameson, J. K. Blaho, K. T. Kruger, and K. A. Goldsby, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic00323a005 28, 4312 (1989).
75. A. H. J. Wachters, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1673095 52, 1033 (1970).
76. S. Huzinaga, Approximate Atomic Functions. I and II. Preprints (University of Alberta, Alberta, Canada, 1971).